N,N-dicyclohexyl-2-(2,2-di{[(dicyclohexylcarbamoyl)methoxy]methyl}butoxy)acetamide

• ChemBase ID: 158310
• Molecular Formular: C48H83N3O6
• Molecular Mass: 798.18912
• Monoisotopic Mass: 797.62818739
• SMILES: CCC(COCC(=O)N(C1CCCCC1)C1CCCCC1)(COCC(=O)N(C1CCCCC1)C1CCCCC1)COCC(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CCC(COCC(=O)N(C1CCCCC1)C1CCCCC1)(COCC(=O)N(C1CCCCC1)C1CCCCC1)COCC(=O)N(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C48H83N3O6/c1-2-48(36-55-33-45(52)49(39-21-9-3-10-22-39)40-23-11-4-12-24-40,37-56-34-46(53)50(41-25-13-5-14-26-41)42-27-15-6-16-28-42)38-57-35-47(54)51(43-29-17-7-18-30-43)44-31-19-8-20-32-44/h39-44H,2-38H2,1H3
• InChIKey: QSTVDAZAPLNMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dicyclohexyl-2-(2,2-di{[(dicyclohexylcarbamoyl)methoxy]methyl}butoxy)acetamide
• IUPAC Traditional name: N,N-dicyclohexyl-2-(2,2-di{[(dicyclohexylcarbamoyl)methoxy]methyl}butoxy)acetamide
• Synonyms: N,N,N′,N′,N″,N″-Hexacyclohexyl-4,4′,4″-propylidynetris(3-oxabutyramide); Lithium ionophore VIII; N,N,N′,N′,N″,N″-六环己基-4,4′,4″-次丙基三(3-氧杂丁酰胺); 锂离子载体 VIII

Database IDs

• CAS Number: 133338-85-9
• MDL Number: MFCD00467019
• Beilstein Number: 9248138
• PubChem SID: 162252446; 24882247
• PubChem CID: 4149317

CALCULATED PROPERTIES

• Acid pKa: 19.45886
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.066935
• LogD (pH = 7.4): 9.066935
• Log P: 9.066935
• Molar Refractivity: 227.9934 cm^3
• Polarizability: 90.46237 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C48H83N3O6

DETAILS

Sigma Aldrich - 62571

General description
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Other Notes
Lipophilic, neutral ionophore for lithium ion-selective solvent polymeric membrane electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH